[23p-E104-1~16] 12.6 Nanobiotechnology

[23p-E104-1] MD-FMO combinative calculations on mutant strains of novel coronaviruses RBD in complex with ACE2

〇Kazuki Akisawa¹, Koji Okuwaki¹, Shun Kitahara¹, Yusuke Tachino¹, Eiji Yamamoto², Yoshinori Hirano², Kenji Yasuoka², Yuji Mochizuki^1,3 (1.Rikkyo Univ., 2.Keio Univ., 3.Univ. Tokyo)

Keywords:SARS-CoV-2, MD-FMO combinative calculation, Interaction analyses

Once mutations take place at the Spike protein on the surface of SARS-CoV-2, the infection ability could be enhanced due to increased interactions with the angiotensin-converting enzyme 2 (ACE2) on the surface of human cells. Hence understanding at molecular level should be important. In this study, we applied a combinative approach of molecular dynamics (MD) simulation and fragment molecular orbital (FMO) calculation to complexes formed between mutated Spike protein and ACE2. The results of inter-fragment interaction energy (IFIE) showed that the interaction morphology of mutants was partially changed relative to that of the wild type.